N-[7-[[3-O-(Aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-I+/--L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(4-hydroxy-3-methylbutyl)benzamide
Basic information
- CAS
89764-08-9- Standard SMILES
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CCC(C)CO)c4)c(=O)oc3c2C)OC1(C)C- InChIKey
JIKIRLNLRINDDB-FGAQASBLSA-N- Molecular formula
- C31H38N2O12
- Average molar mass
- 630.6 g/mol
- Monoisotopic mass
- 630.24247465
Names & identifiers
- Preferred name
- N-[7-[[3-O-(Aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-I+/--L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(4-hydroxy-3-methylbutyl)benzamide
- IUPAC
- [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(4-hydroxy-3-methylbutyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
Names & synonyms
DTXSID00109887489764-08-9N-[7-[[3-O-(Aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-I+/--L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(4-hydroxy-3-methylbutyl)benzamide
Database identifiers
- CAS
89764-08-9- PubChem CID
- 165366121
- DTXSID
DTXSID001098874
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,110
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Compound notes
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